CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-381.410487
Energy at 298.15K	-381.422960
HF Energy	-381.410487
Nuclear repulsion energy	401.016709

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3LYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3486	3111	1.51
2	A	3485	3110	1.63
3	A	3484	3109	1.27
4	A	3483	3108	0.04
5	A	3478	3103	2.60
6	A	3476	3102	0.86
7	A	3453	3082	0.46
8	A	3412	3045	3.48
9	A	3314	2957	2.00
10	A	3309	2953	1.83
11	A	3308	2953	2.79
12	A	3259	2908	5.95
13	A	1861	1661	52.02
14	A	1693	1511	8.67
15	A	1684	1503	4.68
16	A	1682	1501	3.53
17	A	1681	1500	0.22
18	A	1676	1496	0.05
19	A	1672	1492	0.03
20	A	1651	1473	7.17
21	A	1632	1457	3.90
22	A	1583	1412	0.47
23	A	1563	1394	5.47
24	A	1560	1392	0.28
25	A	1554	1386	0.32
26	A	1387	1238	2.69
27	A	1364	1218	9.82
28	A	1348	1203	7.78
29	A	1226	1094	192.72
30	A	1221	1089	30.43
31	A	1175	1049	0.60
32	A	1135	1012	1.26
33	A	1128	1007	0.19
34	A	1071	956	22.65
35	A	1055	942	0.03
36	A	1024	914	2.36
37	A	1023	913	2.14
38	A	903	806	3.98
39	A	785	701	3.02
40	A	687	613	2.62
41	A	582	519	2.02
42	A	480	429	0.61
43	A	380	339	0.30
44	A	350	312	2.21
45	A	327	292	0.92
46	A	305	272	6.89
47	A	261	233	2.31
48	A	250	223	0.08
49	A	231	206	0.44
50	A	195	174	0.05
51	A	172	154	0.54
52	A	128	115	1.52
53	A	85	76	0.04
54	A	36	32	0.19

Unscaled Zero Point Vibrational Energy (zpe) 41375.4 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 36923.4 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3LYP/STO-3G

A	B	C
0.10000	0.04792	0.04194

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.951	1.161	-0.004
C2	-1.008	-0.087	-0.000
C3	0.492	0.422	-0.000
C4	-1.251	-0.957	-1.281
C5	-1.252	-0.951	1.285
O6	1.369	-0.713	-0.000
O7	0.897	1.604	-0.000
C8	2.779	-0.261	0.000
H9	-1.771	1.776	-0.898
H10	-1.770	1.782	0.887
H11	-3.003	0.839	-0.002
H12	-0.555	-1.810	-1.300
H13	-1.098	-0.358	-2.192
H14	-2.282	-1.342	-1.285
H15	-0.556	-1.803	1.309
H16	-1.100	-0.347	2.193
H17	-2.283	-1.335	1.291
H18	3.395	-1.179	0.006
H19	3.014	0.348	0.897
H20	3.017	0.339	-0.902

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	O7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
C1		1.5634	2.5521	2.5705	2.5703	3.8123	2.8825	4.9389	1.1003	1.1003	1.1006	3.5286	2.7968	2.8314	3.5286	2.7967	2.8312	5.8357	5.1106	5.1149
C2	1.5634		1.5841	1.5675	1.5675	2.4586	2.5473	3.7912	2.2041	2.2040	2.1991	2.2052	2.2103	2.2023	2.2053	2.2104	2.2024	4.5370	4.1437	4.1469
C3	2.5521	1.5841		2.5647	2.5643	1.4343	1.2495	2.3868	2.7858	2.7847	3.5200	2.7861	2.8179	3.5295	2.7859	2.8171	3.5293	3.3154	2.6777	2.6824
C4	2.5705	1.5675	2.5647		2.5658	2.9263	3.5794	4.2851	2.8091	3.5312	2.8163	1.1005	1.1009	1.1010	2.8113	3.5302	2.7965	4.8257	4.9629	4.4762
C5	2.5703	1.5675	2.5643	2.5658		2.9287	3.5770	4.2861	3.5312	2.8094	2.8155	2.8113	3.5302	2.7964	1.1005	1.1009	1.1010	4.8251	4.4756	4.9665
O6	3.8123	2.4586	1.4343	2.9263	2.9287		2.3642	1.4802	4.1065	4.1069	4.6397	2.5675	3.3195	3.9216	2.5705	3.3228	3.9235	2.0789	2.1528	2.1527
O7	2.8825	2.5473	1.2495	3.5794	3.5770	2.3642		2.6492	2.8205	2.8170	3.9751	3.9303	3.5547	4.5210	3.9282	3.5503	4.5189	3.7395	2.6192	2.6278
C8	4.9389	3.7912	2.3868	4.2851	4.2861	1.4802	2.6492		5.0655	5.0651	5.8859	3.8986	4.4551	5.3323	3.9000	4.4566	5.3332	1.1057	1.1091	1.1092
H9	1.1003	2.2041	2.7858	2.8091	3.5312	4.1065	2.8205	5.0655		1.7841	1.7887	3.8079	2.5855	3.1841	4.3767	3.8092	3.8384	6.0201	5.3060	4.9991
H10	1.1003	2.2040	2.7847	3.5312	2.8094	4.1069	2.8170	5.0651	1.7841		1.7888	4.3766	3.8089	3.8389	3.8082	2.5859	3.1847	6.0188	4.9944	5.3103
H11	1.1006	2.1991	3.5200	2.8163	2.8155	4.6397	3.9751	5.8859	1.7887	1.7888		3.8329	3.1392	2.6310	3.8323	3.1381	2.6299	6.7091	6.1037	6.1076
H12	3.5286	2.2052	2.7861	1.1005	2.8113	2.5675	3.9303	3.8986	3.8079	4.3766	3.8329		1.7883	1.7895	2.6083	3.8255	3.1498	4.2074	4.7130	4.1870
H13	2.7968	2.2103	2.8179	1.1009	3.5302	3.3195	3.5547	4.4551	2.5855	3.8089	3.1392	1.7883		1.7865	3.8256	4.3848	3.8059	5.0692	5.1912	4.3690
H14	2.8314	2.2023	3.5295	1.1010	2.7964	3.9216	4.5210	5.3323	3.1841	3.8389	2.6310	1.7895	1.7865		3.1494	3.8058	2.5754	5.8244	5.9718	5.5726
H15	3.5286	2.2053	2.7859	2.8113	1.1005	2.5705	3.9282	3.9000	4.3767	3.8082	3.8323	2.6083	3.8256	3.1494		1.7883	1.7895	4.2069	4.1880	4.7159
H16	2.7967	2.2104	2.8171	3.5302	1.1009	3.3228	3.5503	4.4566	3.8092	2.5859	3.1381	3.8255	4.3848	3.8058	1.7883		1.7866	5.0679	4.3688	5.1959
H17	2.8312	2.2024	3.5293	2.7965	1.1010	3.9235	4.5189	5.3332	3.8384	3.1847	2.6299	3.1498	3.8059	2.5754	1.7895	1.7866		5.8240	5.5720	5.9750
H18	5.8357	4.5370	3.3154	4.8257	4.8251	2.0789	3.7395	1.1057	6.0201	6.0188	6.7091	4.2074	5.0692	5.8244	4.2069	5.0679	5.8240		1.8088	1.8087
H19	5.1106	4.1437	2.6777	4.9629	4.4756	2.1528	2.6192	1.1091	5.3060	4.9944	6.1037	4.7130	5.1912	5.9718	4.1880	4.3688	5.5720	1.8088		1.7984
H20	5.1149	4.1469	2.6824	4.4762	4.9665	2.1527	2.6278	1.1092	4.9991	5.3103	6.1076	4.1870	4.3690	5.5726	4.7159	5.1959	5.9750	1.8087	1.7984

picture of Methyl pivalate state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.356	C1	C2	C4	110.373
C1	C2	C5	110.361	C2	C1	H9	110.471
C2	C1	H10	110.463	C2	C1	H11	110.064
C2	C3	O6	108.986	C2	C3	O7	127.657
C2	C4	H12	110.265	C2	C4	H13	110.646
C2	C4	H14	110.010	C2	C5	H15	110.268
C2	C5	H16	110.645	C2	C5	H17	110.010
C3	C2	C4	108.938	C3	C2	C5	108.910
C3	O6	C8	109.941	C4	C2	C5	109.859
O6	C3	O7	123.357	O6	C8	H18	106.107
O6	C8	H19	111.685	O6	C8	H20	111.677
H9	C1	H10	108.338	H9	C1	H11	108.723
H10	C1	H11	108.727	H12	C4	H13	108.655
H12	C4	H14	108.753	H13	C4	H14	108.460
H15	C5	H16	108.656	H15	C5	H17	108.749
H16	C5	H17	108.460	H18	C8	H19	109.507
H18	C8	H20	109.492	H19	C8	H20	108.335

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.218
2	C	0.023
3	C	0.204
4	C	-0.219
5	C	-0.219
6	O	-0.174
7	O	-0.218
8	C	-0.128
9	H	0.078
10	H	0.078
11	H	0.073
12	H	0.081
13	H	0.074
14	H	0.074
15	H	0.081
16	H	0.074
17	H	0.074
18	H	0.089
19	H	0.088
20	H	0.088

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.069	-0.941	0.001	0.944
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.675	-0.967	0.001
y	-0.967	-49.923	0.001
z	0.001	0.001	-45.315

Traceless
	x	y	z
x	5.944	-0.967	0.001
y	-0.967	-6.428	0.001
z	0.001	0.001	0.484

Polar
3z²-r²	0.967
x²-y²	8.248
xy	-0.967
xz	0.001
yz	0.001

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	7.120	-0.174	-0.000
y	-0.174	5.813	-0.000
z	-0.000	-0.000	4.554

<r²> (average value of r²) Å²

<r²>	307.382
(<r²>)^1/2	17.532

All results from a given calculation for C₆H₁₂O₂ (Methyl pivalate)

using model chemistry: B3LYP/STO-3G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H12O2 (Methyl pivalate)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for C₆H₁₂O₂ (Methyl pivalate)